Mrv0541 02251204162D
68 68 0 0 1 0 999 V2000
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3210 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1612 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4631 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2440 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7204 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 20 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
21 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
43 46 1 0 0 0 0
47 46 1 1 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
54 57 2 0 0 0 0
52 58 1 0 0 0 0
58 59 1 1 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
60 63 2 0 0 0 0
58 64 1 0 0 0 0
47 64 1 0 0 0 0
64 65 1 0 0 0 0
21 66 1 1 0 0 0
47 67 1 6 0 0 0
58 68 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027237
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H81O19P3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)59-35(33-57-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h13-16,35,38-43,46-48H,3-12,17-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/t35-,38?,39?,40?,41+,42?,43+/m1/s1
> <INCHI_KEY>
USTWNVITKYZWJQ-NXVRDOABSA-N
> <FORMULA>
C43H81O19P3
> <MOLECULAR_WEIGHT>
995.0131
> <EXACT_MASS>
994.458489946
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
106.28651401407024
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(4S,6S)-4-({[(2R)-3-(hexadec-9-enoyloxy)-2-(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
5.03
> <JCHEM_LOGP>
8.912217844
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.2072584645996338
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744775
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793
> <JCHEM_POLAR_SURFACE_AREA>
302.56999999999994
> <JCHEM_REFRACTIVITY>
243.74880000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.85e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-4-{[(2R)-3-(hexadec-9-enoyloxy)-2-(octadec-11-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027237
> <GENERIC_NAME>
PIP2(16:1(9Z)/18:1(11Z))
$$$$